Conspectus Homogeneous metal-mediated organometallic reactions represent a very large
and diverse reaction class. Density functional theory calculations are now routinely carried …

Energy transfer of highly vibrationally excited molecules has been studied extensively under
bulk conditions in the past 40 years. On the other hand, in 1973 Fisk and co-workers …

Organometallic reaction mechanisms are assumed to be appropriately described by
minimum energy pathways mapped out by density functional theory calculations. For the two …

Collisional energy transfer remains an important area of uncertainty in master equation
simulations. Quasi-classical trajectory (QCT) calculations were used to examine the energy …

A full-dimensional, global ab initio potential energy surface (PES) for the Ar-HOCO system is
presented. The PES consists of a previous intramolecular ab initio PES for HOCO [J. Li, C …

The permutation invariant polynomial-neural network (PIP-NN) approach is extended to fit
intermolecular potential energy surfaces (PESs). Specifically, three PESs were constructed …

Predicting the results of collisions of polyatomic molecules with a bath of atoms is a research
area that has attracted substantial interest in both experimental and theoretical chemistry …

Energy-dependent dynamics of large-ΔE collisions: Highly vibrationally excited azulene (⁠E=20390
and 38580cm−1⁠) with CO2 | The Journal of Chemical Physics | AIP Publishing Skip to …

The theoretical foundations, the methodology and applications of classical mechanical
trajectory calculations of the characteristics of collisional energy transfer from highly …

The influence of rotational excitation on energy transfer in single collisions of allyl with argon
and on allyl dissociation is investigated. About 90 000 classical scattering simulations are …